 
data_shelx
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C14 H22 Bi6 I0 N4' 
_chemical_formula_weight          1500.23

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Bi'  'Bi'  -4.1077  10.2566
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I'  'I'  -0.4742   1.8119
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            62
_space_group_name_H-M_alt         'P n m a'
_space_group_name_Hall            '-P 2ac 2n'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 '-x-1/2, y-1/2, z-1/2'
 'x, -y-1/2, z'
 
_cell_length_a                    17.9971(6)
_cell_length_b                    20.3282(7)
_cell_length_c                    13.9362(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      5098.5(3)
_cell_formula_units_Z             8
_cell_measurement_temperature     130(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Bi1 Bi 0.51895(2) 0.250000 0.78834(2) 0.01712(4) Uani 1 2 d S T P . .
Bi2 Bi 0.48200(2) 0.250000 0.44862(2) 0.01827(4) Uani 1 2 d S T P . .
I4 I 0.62571(2) 0.250000 0.59315(2) 0.02064(6) Uani 1 2 d S T P . .
I3 I 0.37821(2) 0.250000 0.64429(2) 0.02080(6) Uani 1 2 d S T P . .
I6 I 0.48579(2) 0.39987(2) 0.45941(2) 0.02680(5) Uani 1 1 d . . . . .
I8 I 0.52037(2) 0.40087(2) 0.78301(2) 0.02389(5) Uani 1 1 d . . . . .
I2 I 0.65935(2) 0.250000 0.89188(3) 0.03395(8) Uani 1 2 d S T P . .
I5 I 0.57474(3) 0.250000 0.27589(3) 0.04234(10) Uani 1 2 d S T P . .
I1 I 0.42091(3) 0.250000 0.95647(3) 0.04601(11) Uani 1 2 d S T P . .
I7 I 0.34311(2) 0.250000 0.34226(3) 0.04836(11) Uani 1 2 d S T P . .
C3A C 0.21747(18) 0.47382(17) 0.6475(2) 0.0227(6) Uani 1 1 d . . . . .
H3A H 0.165262 0.467152 0.650181 0.027 Uiso 1 1 calc R U . . .
N2A N 0.20387(16) 0.59276(14) 0.6421(2) 0.0247(6) Uani 1 1 d . . . . .
C6A C 0.36870(19) 0.48933(17) 0.6403(3) 0.0245(6) Uani 1 1 d . . . . .
H6A H 0.421235 0.493609 0.638188 0.029 Uiso 1 1 calc R U . . .
C8A C 0.2351(2) 0.65791(17) 0.6248(3) 0.0294(7) Uani 1 1 d . . . . .
H8A1 H 0.263368 0.672057 0.681259 0.044 Uiso 1 1 calc R U . . .
H8A2 H 0.194860 0.689229 0.612469 0.044 Uiso 1 1 calc R U . . .
H8A3 H 0.268201 0.656188 0.568956 0.044 Uiso 1 1 calc R U . . .
C4B C 0.79295(19) 0.51531(17) 0.6050(2) 0.0221(6) Uani 1 1 d . . . . .
N2B N 0.84081(18) 0.56470(16) 0.6000(2) 0.0300(7) Uani 1 1 d . . . . .
N1A N 0.33787(17) 0.42853(14) 0.6426(2) 0.0266(6) Uani 1 1 d . . . . .
H1A H 0.366514 0.393464 0.640905 0.032 Uiso 1 1 calc R U . . .
C4A C 0.24687(17) 0.53902(16) 0.6436(2) 0.0194(6) Uani 1 1 d . . . . .
N1B N 0.69071(18) 0.41306(15) 0.6145(2) 0.0302(7) Uani 1 1 d . . . . .
H1B H 0.658254 0.380754 0.617584 0.036 Uiso 1 1 calc R U . . .
C2B C 0.66675(19) 0.47561(18) 0.6088(3) 0.0270(7) Uani 1 1 d . . . . .
H2B H 0.614825 0.483978 0.607441 0.032 Uiso 1 1 calc R U . . .
C3B C 0.71432(19) 0.52677(17) 0.6049(2) 0.0235(6) Uani 1 1 d . . . . .
H3B H 0.695738 0.570471 0.602077 0.028 Uiso 1 1 calc R U . . .
C2A C 0.2639(2) 0.42163(17) 0.6474(2) 0.0247(7) Uani 1 1 d . . . . .
H2A H 0.243501 0.378604 0.650904 0.030 Uiso 1 1 calc R U . . .
C5B C 0.8155(2) 0.44804(18) 0.6104(3) 0.0277(7) Uani 1 1 d . . . . .
H5B H 0.866835 0.437249 0.610195 0.033 Uiso 1 1 calc R U . . .
C7A C 0.1227(2) 0.5875(2) 0.6497(3) 0.0369(9) Uani 1 1 d . . . . .
H7A1 H 0.102543 0.570041 0.589530 0.055 Uiso 1 1 calc R U . . .
H7A2 H 0.101560 0.631174 0.661871 0.055 Uiso 1 1 calc R U . . .
H7A3 H 0.109833 0.557934 0.702605 0.055 Uiso 1 1 calc R U . . .
C7B C 0.8146(3) 0.6327(2) 0.5991(3) 0.0441(11) Uani 1 1 d . . . . .
H7B1 H 0.781655 0.639379 0.543903 0.066 Uiso 1 1 calc R U . . .
H7B2 H 0.857181 0.662535 0.594230 0.066 Uiso 1 1 calc R U . . .
H7B3 H 0.787283 0.641805 0.658451 0.066 Uiso 1 1 calc R U . . .
C8B C 0.9208(2) 0.5551(3) 0.5978(4) 0.0515(13) Uani 1 1 d . . . . .
H8B1 H 0.932095 0.512393 0.568489 0.077 Uiso 1 1 calc R U . . .
H8B2 H 0.940374 0.556110 0.663388 0.077 Uiso 1 1 calc R U . . .
H8B3 H 0.943905 0.590202 0.559982 0.077 Uiso 1 1 calc R U . . .
C5A C 0.32581(18) 0.54414(15) 0.6410(2) 0.0204(6) Uani 1 1 d . . . . .
H5A H 0.348562 0.586306 0.639649 0.024 Uiso 1 1 calc R U . . .
C6B C 0.7639(2) 0.39946(18) 0.6156(3) 0.0289(7) Uani 1 1 d . . . . .
H6B H 0.779785 0.354996 0.620222 0.035 Uiso 1 1 calc R U . . .
 
